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Topic: plotting density of open shell (Read 8171 times)

working with an open-shell C(S) symmetric system, I would like to plot the total (alpha+beta) density of the a' and a'' irriducible representations in the xz-plane separately. From the manual it seems I've to uste TM-5.10, and put some lines into the control file.

It is unclear what lines... what I've understood so far is something like :

I think, there is no automatic way to do that.If you use the option$pointval mothen each MO is written on seperated files, ordered by symmetry and alpha-beta.If you want to visualize the density of all the MOs belonging tothe same symmetry, you would have to sum them up somehow.

With$pointval geo=plane mo 1-10 fmt=xyzthe informations are written as plane 3d coordinates. Then you have to sum up the values in 4th column, probably using a script.

Another way that should work just fine is to edit the control file and comment out first the a' and then the a" orbital occupations, and run "dscf/ridft -proper". This way, only the density of the a'/a" orbitals will be considered in the analysis part.

It appears to me, that you can actually plot any density based on arbitrary subsets (sums) of orbitals by changeing the occupation number and the orbital-number you want in control.But I think then it is important to set $sciterlimit 0!